methyl 3-[[1-(7-bromanylphthalazin-1-yl)piperidin-4-yl]carbamothioylamino]benzoate

Systemtic Name: methyl 3-[[1-(7-bromanylphthalazin-1-yl)piperidin-4-yl]carbamothioylamino]benzoate Openeye Name: methyl 3-[[1-(7-bromophthalazin-1-yl)-4-piperidyl]carbamothioylamino]benzoate CAS Name: 3-[[[[1-(7-bromo-1-phthalazinyl)-4-piperidinyl]amino]-sulfanylidenemethyl]amino]benzoic acid methyl ester IUPAC Name: methyl 3-[[1-(7-bromophthalazin-1-yl)piperidin-4-yl]carbamothioylamino]benzoate Traditional Name: 3-[[1-(7-bromophthalazin-1-yl)-4-piperidyl]thiocarbamoylamino]benzoic acid methyl ester Formula: C22H22BrN5O2S MolecularWeight: 500.41138

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C1=CC(=CC=C1)NC(=S)NC2CCN(CC2)C3=C4C=C(C=CC4=CN=N3)Br

Isomeric SMILES

COC(=O)C1=CC(=CC=C1)NC(=S)NC2CCN(CC2)C3=C4C=C(C=CC4=CN=N3)Br

InChI

InChI=1S/C22H22BrN5O2S/c1-30-21(29)14-3-2-4-18(11-14)26-22(31)25-17-7-9-28(10-8-17)20-19-12-16(23)6-5-15(19)13-24-27-20/h2-6,11-13,17H,7-10H2,1H3,(H2,25,26,31)